element(s): ['Cs', 'I', 'Li'] AFLOW prototype label: A2B5C3_mC20_12_i_a2i_ci Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['21.5001', '0.22190129', '0.73596867', '149.9057', '0.54497809', '0.86045202', '0.66291085', '0.76388394', '0.84146861', '0.47707119', '0.25779573', '0.30712786'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs', 'I', 'I', 'I', 'Li', 'Li'] representative atom coordinates = [[0.54497809 0. 0.86045202] [0. 0. 0. ] [0.66291085 0. 0.76388394] [0.84146861 0. 0.47707119] [0. 0. 0.5 ] [0.25779573 0. 0.30712786]] spacegroup = 12 cell = [[21.5001, 0, 0], [0, 4.7709, 0], [-13.69042638438, 0, 7.9342430624404]] ========================================= Step Time Energy fmax BFGS: 0 13:25:26 -82.565380 5.3195 BFGS: 1 13:25:26 -83.497817 5.3539 BFGS: 2 13:25:26 -84.415426 5.3858 BFGS: 3 13:25:26 -85.322037 5.4131 BFGS: 4 13:25:26 -86.220048 5.4398 BFGS: 5 13:25:26 -87.110431 5.4621 BFGS: 6 13:25:26 -87.994243 5.4807 BFGS: 7 13:25:26 -88.872037 5.4980 BFGS: 8 13:25:26 -89.743873 5.5120 BFGS: 9 13:25:26 -90.609667 5.5232 BFGS: 10 13:25:26 -91.469253 5.5277 BFGS: 11 13:25:26 -92.322741 5.5317 BFGS: 12 13:25:26 -93.169658 5.5292 BFGS: 13 13:25:26 -94.009392 5.5229 BFGS: 14 13:25:26 -94.841496 5.5102 BFGS: 15 13:25:26 -95.665215 5.4932 BFGS: 16 13:25:26 -96.479561 5.4723 BFGS: 17 13:25:26 -97.283314 5.4433 BFGS: 18 13:25:26 -98.075367 5.4099 BFGS: 19 13:25:26 -98.853989 5.3687 BFGS: 20 13:25:26 -99.617480 5.3204 BFGS: 21 13:25:26 -100.363862 5.2632 BFGS: 22 13:25:26 -101.091111 5.1993 BFGS: 23 13:25:26 -101.795998 5.1247 BFGS: 24 13:25:26 -102.475324 5.0370 BFGS: 25 13:25:26 -103.125433 4.9354 BFGS: 26 13:25:26 -103.742426 4.8237 BFGS: 27 13:25:26 -104.322670 4.6948 BFGS: 28 13:25:26 -104.864188 4.5536 BFGS: 29 13:25:26 -105.367002 4.4094 BFGS: 30 13:25:26 -105.832824 4.2528 BFGS: 31 13:25:26 -106.266485 4.0972 BFGS: 32 13:25:26 -106.673004 3.9418 BFGS: 33 13:25:27 -107.057693 3.7937 BFGS: 34 13:25:27 -107.425142 3.6527 BFGS: 35 13:25:27 -107.778983 3.5203 BFGS: 36 13:25:27 -108.122064 3.4006 BFGS: 37 13:25:27 -108.456611 3.2904 BFGS: 38 13:25:27 -108.783962 3.1850 BFGS: 39 13:25:27 -109.105182 3.0892 BFGS: 40 13:25:27 -109.421442 2.9994 BFGS: 41 13:25:27 -109.733391 2.9176 BFGS: 42 13:25:27 -110.041828 2.8449 BFGS: 43 13:25:27 -110.347412 2.7791 BFGS: 44 13:25:27 -110.650792 2.7327 BFGS: 45 13:25:27 -110.952608 2.7649 BFGS: 46 13:25:27 -111.253709 2.7996 BFGS: 47 13:25:28 -111.554141 2.8380 BFGS: 48 13:25:28 -111.854718 2.8783 BFGS: 49 13:25:28 -112.155872 2.9225 BFGS: 50 13:25:28 -112.457555 2.9669 BFGS: 51 13:25:28 -112.760258 3.0125 BFGS: 52 13:25:28 -113.063565 3.0592 BFGS: 53 13:25:28 -113.367773 3.1066 BFGS: 54 13:25:28 -113.672839 3.1546 BFGS: 55 13:25:28 -113.978713 3.2017 BFGS: 56 13:25:28 -114.285242 3.2485 BFGS: 57 13:25:28 -114.592244 3.2939 BFGS: 58 13:25:28 -114.899391 3.4139 BFGS: 59 13:25:28 -115.206632 3.6220 BFGS: 60 13:25:28 -115.513412 3.8358 BFGS: 61 13:25:28 -115.819701 4.0445 BFGS: 62 13:25:28 -116.125049 4.2627 BFGS: 63 13:25:28 -116.428614 4.4820 BFGS: 64 13:25:28 -116.730046 4.7015 BFGS: 65 13:25:29 -117.028488 4.9180 BFGS: 66 13:25:29 -117.322949 5.1347 BFGS: 67 13:25:29 -117.612609 5.3484 BFGS: 68 13:25:29 -117.896485 5.5562 BFGS: 69 13:25:29 -118.173334 5.7591 BFGS: 70 13:25:29 -118.441955 5.9531 BFGS: 71 13:25:29 -118.701132 6.1375 BFGS: 72 13:25:30 -118.949575 6.3088 BFGS: 73 13:25:30 -119.186340 6.4646 BFGS: 74 13:25:30 -119.410675 6.6016 BFGS: 75 13:25:30 -119.622313 6.7153 BFGS: 76 13:25:30 -119.821722 6.8055 BFGS: 77 13:25:30 -120.010484 6.8663 BFGS: 78 13:25:30 -120.191332 6.8928 BFGS: 79 13:25:30 -120.368725 6.8783 BFGS: 80 13:25:30 -120.548761 6.8180 BFGS: 81 13:25:31 -120.739951 6.7022 BFGS: 82 13:25:31 -120.952952 6.5214 BFGS: 83 13:25:31 -121.200326 6.2600 BFGS: 84 13:25:31 -121.495894 5.9057 BFGS: 85 13:25:31 -121.830150 5.4746 BFGS: 86 13:25:31 -122.142161 5.0614 BFGS: 87 13:25:31 -122.440214 4.6668 BFGS: 88 13:25:31 -122.717330 4.3117 BFGS: 89 13:25:32 -122.972513 3.9787 BFGS: 90 13:25:32 -123.205051 3.6740 BFGS: 91 13:25:32 -123.414309 3.3961 BFGS: 92 13:25:32 -123.600639 3.1449 BFGS: 93 13:25:32 -123.765030 2.9145 BFGS: 94 13:25:32 -123.909373 2.7036 BFGS: 95 13:25:32 -124.036089 2.5074 BFGS: 96 13:25:33 -124.147902 2.3248 BFGS: 97 13:25:33 -124.247464 2.1553 BFGS: 98 13:25:33 -124.337442 1.9972 BFGS: 99 13:25:33 -124.420355 1.8504 BFGS: 100 13:25:33 -124.498402 1.7143 BFGS: 101 13:25:33 -124.573415 1.5892 BFGS: 102 13:25:33 -124.646885 1.4734 BFGS: 103 13:25:34 -124.719974 1.3669 BFGS: 104 13:25:34 -124.793598 1.2716 BFGS: 105 13:25:34 -124.868359 1.1842 BFGS: 106 13:25:34 -124.944781 1.1080 BFGS: 107 13:25:34 -125.023023 1.0421 BFGS: 108 13:25:34 -125.103174 1.0915 BFGS: 109 13:25:34 -125.185395 1.1525 BFGS: 110 13:25:34 -125.269752 1.2067 BFGS: 111 13:25:35 -125.356391 1.2543 BFGS: 112 13:25:35 -125.444864 1.2975 BFGS: 113 13:25:35 -125.535390 1.3339 BFGS: 114 13:25:35 -125.627925 1.3678 BFGS: 115 13:25:35 -125.722538 1.3953 BFGS: 116 13:25:35 -125.818916 1.4401 BFGS: 117 13:25:35 -125.916887 1.4874 BFGS: 118 13:25:35 -126.016481 1.5328 BFGS: 119 13:25:35 -126.117775 1.5761 BFGS: 120 13:25:36 -126.220708 1.6193 BFGS: 121 13:25:36 -126.325227 1.6568 BFGS: 122 13:25:36 -126.430998 1.6942 BFGS: 123 13:25:36 -126.538398 1.7321 BFGS: 124 13:25:36 -126.647332 1.7661 BFGS: 125 13:25:36 -126.757886 1.7987 BFGS: 126 13:25:36 -126.870081 1.8301 BFGS: 127 13:25:36 -126.983925 1.8608 BFGS: 128 13:25:37 -127.099460 1.8897 BFGS: 129 13:25:37 -127.216717 1.9169 BFGS: 130 13:25:37 -127.335695 1.9440 BFGS: 131 13:25:37 -127.456571 1.9701 BFGS: 132 13:25:37 -127.579041 1.9958 BFGS: 133 13:25:37 -127.703463 2.0211 BFGS: 134 13:25:37 -127.829956 2.0463 BFGS: 135 13:25:37 -127.958342 2.0707 BFGS: 136 13:25:37 -128.088632 2.0946 BFGS: 137 13:25:38 -128.221148 2.1184 BFGS: 138 13:25:38 -128.355928 2.1430 BFGS: 139 13:25:38 -128.493403 2.1708 BFGS: 140 13:25:38 -128.632741 2.1932 BFGS: 141 13:25:38 -128.774238 2.2146 BFGS: 142 13:25:38 -128.918208 2.2359 BFGS: 143 13:25:38 -129.064599 2.2556 BFGS: 144 13:25:38 -129.213531 2.3183 BFGS: 145 13:25:39 -129.364988 2.3814 BFGS: 146 13:25:39 -129.519035 2.4445 BFGS: 147 13:25:39 -129.675834 2.5067 BFGS: 148 13:25:39 -129.835213 2.5685 BFGS: 149 13:25:39 -129.997213 2.6303 BFGS: 150 13:25:39 -130.162125 2.6901 BFGS: 151 13:25:39 -130.329560 2.7491 BFGS: 152 13:25:39 -130.499876 2.8051 BFGS: 153 13:25:39 -130.673020 2.8577 BFGS: 154 13:25:40 -130.848816 2.9063 BFGS: 155 13:25:40 -131.027107 2.9491 BFGS: 156 13:25:40 -131.207671 2.9856 BFGS: 157 13:25:40 -131.390779 3.0104 BFGS: 158 13:25:40 -131.576079 3.0241 BFGS: 159 13:25:40 -131.762698 3.0259 BFGS: 160 13:25:40 -131.950544 3.0082 BFGS: 161 13:25:40 -132.137805 2.9665 BFGS: 162 13:25:40 -132.322401 2.9016 BFGS: 163 13:25:40 -132.504526 2.8122 BFGS: 164 13:25:40 -132.682082 2.7005 BFGS: 165 13:25:40 -132.852212 2.5700 BFGS: 166 13:25:40 -133.013542 2.4264 BFGS: 167 13:25:40 -133.165106 2.2727 BFGS: 168 13:25:40 -133.306551 2.1156 BFGS: 169 13:25:40 -133.438213 1.9585 BFGS: 170 13:25:40 -133.561330 1.8128 BFGS: 171 13:25:40 -133.675958 1.8407 BFGS: 172 13:25:41 -133.784025 1.8766 BFGS: 173 13:25:41 -133.886961 1.8839 BFGS: 174 13:25:41 -133.986328 1.8634 BFGS: 175 13:25:41 -134.083617 1.8608 BFGS: 176 13:25:41 -134.180176 1.9734 BFGS: 177 13:25:41 -134.277228 2.0654 BFGS: 178 13:25:41 -134.375430 2.1410 BFGS: 179 13:25:41 -134.475256 2.1994 BFGS: 180 13:25:41 -134.576975 2.2408 BFGS: 181 13:25:41 -134.680636 2.2630 BFGS: 182 13:25:41 -134.786075 2.2721 BFGS: 183 13:25:41 -134.893212 2.2661 BFGS: 184 13:25:42 -135.001967 2.2406 BFGS: 185 13:25:42 -135.112230 2.2022 BFGS: 186 13:25:42 -135.223471 2.1384 BFGS: 187 13:25:42 -135.335476 2.0554 BFGS: 188 13:25:42 -135.447494 1.9512 BFGS: 189 13:25:42 -135.559105 1.8238 BFGS: 190 13:25:42 -135.669047 1.6741 BFGS: 191 13:25:42 -135.776140 1.5002 BFGS: 192 13:25:42 -135.878343 1.3079 BFGS: 193 13:25:42 -135.973345 1.2315 BFGS: 194 13:25:42 -136.058963 1.1815 BFGS: 195 13:25:42 -136.134768 1.1134 BFGS: 196 13:25:42 -136.200810 1.0374 BFGS: 197 13:25:42 -136.258901 0.9549 BFGS: 198 13:25:42 -136.310449 0.8701 BFGS: 199 13:25:43 -136.356659 0.8002 BFGS: 200 13:25:43 -136.398481 0.7698 BFGS: 201 13:25:43 -136.436518 0.7177 BFGS: 202 13:25:43 -136.471265 0.6452 BFGS: 203 13:25:43 -136.502630 0.5512 BFGS: 204 13:25:43 -136.530944 0.4612 BFGS: 205 13:25:43 -136.556433 0.4955 BFGS: 206 13:25:43 -136.580120 0.5130 BFGS: 207 13:25:43 -136.603192 0.4963 BFGS: 208 13:25:43 -136.625525 0.4422 BFGS: 209 13:25:43 -136.658219 0.5077 BFGS: 210 13:25:43 -136.682636 0.5710 BFGS: 211 13:25:43 -136.711091 0.5694 BFGS: 212 13:25:43 -136.751919 0.5513 BFGS: 213 13:25:44 -136.787559 0.5709 BFGS: 214 13:25:44 -136.818419 0.5926 BFGS: 215 13:25:44 -136.846173 0.6021 BFGS: 216 13:25:44 -136.871837 0.6119 BFGS: 217 13:25:44 -136.895857 0.6292 BFGS: 218 13:25:44 -136.918978 0.6408 BFGS: 219 13:25:44 -136.941505 0.6492 BFGS: 220 13:25:44 -136.963799 0.6547 BFGS: 221 13:25:44 -136.986196 0.6558 BFGS: 222 13:25:45 -137.008810 0.6584 BFGS: 223 13:25:45 -137.031808 0.6589 BFGS: 224 13:25:45 -137.055449 0.6577 BFGS: 225 13:25:45 -137.079511 0.6577 BFGS: 226 13:25:45 -137.104413 0.6580 BFGS: 227 13:25:45 -137.129797 0.6595 BFGS: 228 13:25:45 -137.156046 0.6586 BFGS: 229 13:25:45 -137.182582 0.6748 BFGS: 230 13:25:45 -137.210055 0.7067 BFGS: 231 13:25:45 -137.238115 0.7379 BFGS: 232 13:25:45 -137.267004 0.7695 BFGS: 233 13:25:46 -137.297089 0.8009 BFGS: 234 13:25:46 -137.327574 0.8316 BFGS: 235 13:25:46 -137.358689 0.8636 BFGS: 236 13:25:46 -137.390207 0.8956 BFGS: 237 13:25:46 -137.422093 0.9279 BFGS: 238 13:25:46 -137.454521 0.9613 BFGS: 239 13:25:46 -137.487189 0.9949 BFGS: 240 13:25:46 -137.520234 1.0293 BFGS: 241 13:25:46 -137.553526 1.0639 BFGS: 242 13:25:46 -137.587102 1.0989 BFGS: 243 13:25:46 -137.620991 1.1339 BFGS: 244 13:25:47 -137.655101 1.1676 BFGS: 245 13:25:47 -137.689432 1.2040 BFGS: 246 13:25:47 -137.723806 1.2400 BFGS: 247 13:25:47 -137.758494 1.2764 BFGS: 248 13:25:47 -137.793370 1.3126 BFGS: 249 13:25:47 -137.828334 1.3488 BFGS: 250 13:25:47 -137.863277 1.3845 BFGS: 251 13:25:47 -137.898306 1.4206 BFGS: 252 13:25:48 -137.933171 1.4552 BFGS: 253 13:25:48 -137.968084 1.4902 BFGS: 254 13:25:48 -138.002807 1.5237 BFGS: 255 13:25:48 -138.037477 1.5574 BFGS: 256 13:25:48 -138.071836 1.5890 BFGS: 257 13:25:48 -138.106205 1.6214 BFGS: 258 13:25:48 -138.139996 1.6499 BFGS: 259 13:25:48 -138.173949 1.6813 BFGS: 260 13:25:48 -138.207127 1.7069 BFGS: 261 13:25:49 -138.240576 1.7371 BFGS: 262 13:25:49 -138.273008 1.7595 BFGS: 263 13:25:49 -138.305744 1.7865 BFGS: 264 13:25:49 -138.337597 1.8074 BFGS: 265 13:25:49 -138.369451 1.8301 BFGS: 266 13:25:49 -138.400762 1.8599 BFGS: 267 13:25:49 -138.431987 1.8928 BFGS: 268 13:25:49 -138.462755 1.9225 BFGS: 269 13:25:50 -138.493413 1.9519 BFGS: 270 13:25:50 -138.523620 1.9824 BFGS: 271 13:25:50 -138.553710 2.0127 BFGS: 272 13:25:50 -138.583705 2.0391 BFGS: 273 13:25:50 -138.613458 2.0645 BFGS: 274 13:25:50 -138.643172 2.0909 BFGS: 275 13:25:50 -138.672915 2.1141 BFGS: 276 13:25:50 -138.702784 2.1378 BFGS: 277 13:25:50 -138.732908 2.1578 BFGS: 278 13:25:51 -138.763214 2.1785 BFGS: 279 13:25:51 -138.794114 2.1970 BFGS: 280 13:25:51 -138.825269 2.2134 BFGS: 281 13:25:51 -138.857263 2.2282 BFGS: 282 13:25:51 -138.889881 2.2438 BFGS: 283 13:25:51 -138.923773 2.2549 BFGS: 284 13:25:51 -138.958900 2.2627 BFGS: 285 13:25:52 -138.995218 2.2671 BFGS: 286 13:25:52 -139.033000 2.2741 BFGS: 287 13:25:52 -139.072770 2.2780 BFGS: 288 13:25:52 -139.114543 2.2803 BFGS: 289 13:25:52 -139.159086 2.2782 BFGS: 290 13:25:52 -139.205634 2.2752 BFGS: 291 13:25:52 -139.255521 2.2674 BFGS: 292 13:25:52 -139.306944 2.2611 BFGS: 293 13:25:53 -139.362825 2.2475 BFGS: 294 13:25:53 -139.420439 2.2363 BFGS: 295 13:25:53 -139.482921 2.2192 BFGS: 296 13:25:53 -139.548653 2.2017 BFGS: 297 13:25:53 -139.619009 2.1792 BFGS: 298 13:25:53 -139.693043 2.1543 BFGS: 299 13:25:53 -139.771811 2.1264 BFGS: 300 13:25:53 -139.854737 2.0957 BFGS: 301 13:25:54 -139.942185 2.0635 BFGS: 302 13:25:54 -140.030221 2.0290 BFGS: 303 13:25:54 -140.117094 1.9896 BFGS: 304 13:25:54 -140.203194 1.9487 BFGS: 305 13:25:54 -140.286855 1.9090 BFGS: 306 13:25:54 -140.370365 1.8644 BFGS: 307 13:25:54 -140.451980 1.8143 BFGS: 308 13:25:55 -140.534457 1.7583 BFGS: 309 13:25:55 -140.615693 1.6971 BFGS: 310 13:25:55 -140.699807 1.6245 BFGS: 311 13:25:55 -140.782365 1.5462 BFGS: 312 13:25:55 -140.874287 1.4511 BFGS: 313 13:25:55 -140.961892 1.3491 BFGS: 314 13:25:55 -141.073733 1.2163 BFGS: 315 13:25:55 -141.162162 1.0944 BFGS: 316 13:25:56 -141.236281 0.9965 BFGS: 317 13:25:56 -141.297832 0.9118 BFGS: 318 13:25:56 -141.355962 0.8369 BFGS: 319 13:25:56 -141.409413 0.7656 BFGS: 320 13:25:56 -141.461604 0.7008 BFGS: 321 13:25:56 -141.511031 0.6395 BFGS: 322 13:25:56 -141.559555 0.5845 BFGS: 323 13:25:56 -141.606010 0.5958 BFGS: 324 13:25:57 -141.651677 0.6060 BFGS: 325 13:25:57 -141.695246 0.6153 BFGS: 326 13:25:57 -141.738017 0.6098 BFGS: 327 13:25:57 -141.778503 0.6059 BFGS: 328 13:25:57 -141.818006 0.5843 BFGS: 329 13:25:57 -141.855021 0.5657 BFGS: 330 13:25:58 -141.890366 0.5544 BFGS: 331 13:25:58 -141.923014 0.5762 BFGS: 332 13:25:58 -141.953796 0.6084 BFGS: 333 13:25:58 -141.981316 0.6329 BFGS: 334 13:25:58 -142.006696 0.6389 BFGS: 335 13:25:58 -142.028747 0.6130 BFGS: 336 13:25:59 -142.046668 0.5217 BFGS: 337 13:25:59 -142.059474 0.3688 BFGS: 338 13:25:59 -142.071509 0.1853 BFGS: 339 13:25:59 -142.077743 0.1161 BFGS: 340 13:25:59 -142.079857 0.0830 BFGS: 341 13:25:59 -142.080632 0.0534 BFGS: 342 13:25:59 -142.081218 0.0444 BFGS: 343 13:25:59 -142.081518 0.0257 BFGS: 344 13:26:00 -142.081611 0.0189 BFGS: 345 13:26:00 -142.081661 0.0161 BFGS: 346 13:26:00 -142.081711 0.0111 BFGS: 347 13:26:00 -142.081746 0.0128 BFGS: 348 13:26:00 -142.081765 0.0092 BFGS: 349 13:26:00 -142.081772 0.0041 BFGS: 350 13:26:00 -142.081774 0.0017 BFGS: 351 13:26:01 -142.081775 0.0008 BFGS: 352 13:26:01 -142.081775 0.0005 BFGS: 353 13:26:01 -142.081775 0.0002 BFGS: 354 13:26:01 -142.081775 0.0001 BFGS: 355 13:26:01 -142.081775 0.0000 BFGS: 356 13:26:01 -142.081775 0.0000 BFGS: 357 13:26:01 -142.081775 0.0000 BFGS: 358 13:26:02 -142.081775 0.0000 BFGS: 359 13:26:02 -142.081775 0.0000 BFGS: 360 13:26:02 -142.081775 0.0000 BFGS: 361 13:26:02 -142.081775 0.0000 Minimization converged after 361 steps. Maximum force component: 5.912056409741941e-09 eV/Angstrom Maximum stress component: 8.621429856431501e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cs', 'Cs', 'Cs', 'Cs', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[5.58868863e-01 1.38073410e-32 8.76432996e-01] [4.41131137e-01 0.00000000e+00 1.23567004e-01] [5.88688631e-02 5.00000000e-01 8.76432996e-01] [9.41131137e-01 5.00000000e-01 1.23567004e-01] [1.23931296e-16 1.59660612e-48 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [4.33115597e-01 0.00000000e+00 5.43827640e-01] [5.66884403e-01 0.00000000e+00 4.56172360e-01] [9.33115597e-01 5.00000000e-01 5.43827640e-01] [6.68844030e-02 5.00000000e-01 4.56172360e-01] [7.11213830e-01 0.00000000e+00 2.59935761e-01] [2.88786170e-01 0.00000000e+00 7.40064239e-01] [2.11213830e-01 5.00000000e-01 2.59935761e-01] [7.88786170e-01 5.00000000e-01 7.40064239e-01] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.15082791e-01 4.14220229e-33 2.78812188e-01] [6.84917209e-01 4.14220229e-33 7.21187812e-01] [8.15082791e-01 5.00000000e-01 2.78812188e-01] [1.84917209e-01 5.00000000e-01 7.21187812e-01]] cellpar = Cell([[22.03367751689181, -2.8245965243884116e-17, -2.8087744069403895], [-1.227126472653963e-17, 4.46355010970732, -1.8012938090651295e-17], [-16.992172114774455, -1.757807356442013e-17, 7.653038496335767]]) forces = [[-1.08543269e-09 -1.64083118e-26 2.61965556e-09] [ 1.08543269e-09 1.64083118e-26 -2.61965556e-09] [-1.08543269e-09 -1.64083118e-26 2.61965556e-09] [ 1.08543269e-09 1.64083118e-26 -2.61965556e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.46688917e-10 -1.78198359e-26 2.43917155e-09] [-1.46688917e-10 1.78198359e-26 -2.43917155e-09] [ 1.46688917e-10 -1.78198359e-26 2.43917155e-09] [-1.46688917e-10 1.78198359e-26 -2.43917155e-09] [ 2.13336969e-09 -1.40038352e-26 1.29894014e-09] [-2.13336969e-09 1.40038352e-26 -1.29894014e-09] [ 2.13336969e-09 -1.40038352e-26 1.29894014e-09] [-2.13336969e-09 1.40038352e-26 -1.29894014e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.33737274e-10 4.14580770e-26 -5.91205641e-09] [-4.33737274e-10 -4.14580770e-26 5.91205641e-09] [ 4.33737274e-10 4.14580770e-26 -5.91205641e-09] [-4.33737274e-10 -4.14580770e-26 5.91205641e-09]] stress = [ 4.05754666e-11 -8.62142986e-11 -5.87755869e-11 1.21305084e-28 2.78388352e-11 1.06050153e-28] energy per atom = -7.104088737706903 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0